Chemoinformaics analysis of Ingol 12-Acetate
Molecular Weight | 408.491 | nRot | 1 |
Heavy Atom Molecular Weight | 376.235 | nRig | 21 |
Exact Molecular Weight | 408.215 | nRing | 4 |
Solubility: LogS | -3.645 | nHRing | 1 |
Solubility: LogP | 2.077 | No. of Aliphatic Rings | 4 |
Acid Count | 0 | No. of Aromatic Rings | 0 |
Base Count | 0 | No. of Aliphatic Carbocycles Rings | 3 |
Atoms Count | 61 | No. of Aliphatic Hetero Cycles | 1 |
No. of Heavy Atom | 29 | No. of Aromatic Carbocycles | 0 |
nHetero | 7 | No. of Aromatic Hetero Cycles | 0 |
nBridge Head | 0 | No. Saturated Carbocycles | 2 |
No. of Hydrogen atom | 32 | No. of Saturated Hetero Cycles | 1 |
No. of Carbon atom | 22 | No. of Saturated Rings | 3 |
No. of Nitrogen atom | 0 | No. of Arom Atom | 0 |
No. of Oxygen atom | 7 | No. of Arom Bond | 0 |
nHA | 7 | APOL | 63.6914 |
nHD | 3 | BPOL | 37.3106 |
QED | 0.336 |
Synth | 5.796 |
Natural Product Likeliness | 3.391 |
NR-PPAR-gamma | 0.018 |
Lipinski | Accepted |
Pfizer | Accepted |
GSK | Rejected |
Golden Triangle | Accepted |
Pgp-inh | 0.003 |
Pgp-sub | 0.986 |
HIA | 0.841 |
CACO-2 | -5.161 |
MDCK | 0.000099 |
BBB | 0.564 |
PPB | 0.689553 |
VDSS | 1.374 |
FU | 0.344954 |
CYP1A2-inh | 0.006 |
CYP1A2-sub | 0.121 |
CYP2c19-inh | 0.008 |
CYP2c19-sub | 0.86 |
CYP2c9-inh | 0.005 |
CYP2c9-sub | 0.074 |
CYP2d6-inh | 0.003 |
CYP2d6-sub | 0.147 |
CYP3a4-inh | 0.077 |
CYP3a4-sub | 0.639 |
CL | 8.264 |
T12 | 0.159 |
hERG | 0.012 |
Ames | 0.026 |
ROA | 0.993 |
SkinSen | 0.021 |
Carcinogencity | 0.221 |
EI | 0.008 |
Respiratory | 0.955 |
NR-Aromatase | 0.471 |
Antiviral | Yes |
Prediction | 0.703252 |